Wall clock time and date at job start Mon Jan 13 2020 22:26:03 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 O 2 2 C 1.21917 * 1 3 3 O 1.21921 * 120.00231 * 2 1 4 4 C 1.50701 * 119.99741 * 180.02562 * 2 1 3 5 5 C 1.50703 * 110.33261 * 60.69876 * 4 2 1 6 6 O 1.21282 * 120.00263 * 258.07503 * 5 4 2 7 7 N 1.34779 * 119.99726 * 78.07530 * 5 4 2 8 8 C 1.46887 * 120.47603 * 354.27000 * 7 5 4 9 9 C 1.52838 * 109.02672 * 235.43465 * 8 7 5 10 10 C 1.52762 * 109.17576 * 307.70237 * 9 8 7 11 11 C 1.53395 * 113.52570 * 188.75573 * 10 9 8 12 12 C 1.53845 * 86.97856 * 139.78569 * 11 10 9 13 13 C 1.53000 * 113.68064 * 220.26913 * 12 11 10 14 Xx 1.57003 * 109.46988 * 272.59981 * 13 12 11 15 14 O 1.42003 * 120.00178 * 150.00028 * 14 13 12 16 15 O 1.42003 * 119.99863 * 329.99582 * 14 13 12 17 16 C 1.53417 * 113.47653 * 286.59176 * 10 9 8 18 17 C 1.52760 * 113.00573 * 57.62968 * 10 9 8 19 18 C 1.46887 * 120.47602 * 174.54505 * 7 5 4 20 19 C 1.54481 * 110.37508 * 298.45146 * 4 2 1 21 20 C 1.54509 * 104.06283 * 217.08046 * 20 4 2 22 21 C 1.54473 * 104.06367 * 359.97438 * 21 20 4 23 22 O 1.44423 * 104.80413 * 23.97964 * 22 21 20 24 23 H 1.08993 * 109.58691 * 355.26344 * 8 7 5 25 24 H 1.08997 * 109.58527 * 115.69522 * 8 7 5 26 25 H 1.08998 * 109.60809 * 187.72266 * 9 8 7 27 26 H 1.08999 * 109.38672 * 67.54371 * 9 8 7 28 27 H 1.08993 * 113.63044 * 254.31128 * 11 10 9 29 28 H 1.09007 * 113.62883 * 25.26291 * 11 10 9 30 29 H 1.09000 * 113.60670 * 89.40385 * 12 11 10 31 30 H 1.08996 * 109.47402 * 32.59733 * 13 12 11 32 31 H 1.09002 * 109.47264 * 152.60129 * 13 12 11 33 32 H 0.96701 * 113.99522 * 179.97438 * 15 14 13 34 33 H 0.96698 * 114.00246 * 180.02562 * 16 14 13 35 34 H 1.09002 * 113.63765 * 334.69072 * 17 10 9 36 35 H 1.09007 * 113.63049 * 105.65022 * 17 10 9 37 36 H 1.08995 * 109.52807 * 182.35278 * 18 10 9 38 37 H 1.08999 * 109.53110 * 62.12615 * 18 10 9 39 38 H 1.08997 * 109.58585 * 244.31225 * 19 7 5 40 39 H 1.09000 * 109.58170 * 4.59788 * 19 7 5 41 40 H 1.09002 * 110.50696 * 335.71949 * 20 4 2 42 41 H 1.08993 * 110.51086 * 98.29424 * 20 4 2 43 42 H 1.09003 * 110.51300 * 118.64191 * 21 20 4 44 43 H 1.08996 * 110.51106 * 241.21327 * 21 20 4 45 44 H 1.09004 * 110.37578 * 142.81129 * 22 21 20 46 45 H 1.08996 * 110.37152 * 265.03638 * 22 21 20 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9726 -1.3051 -0.0006 5 6 1.6355 -2.1039 -1.2333 6 8 0.8574 -3.0314 -1.1609 7 7 2.1987 -1.7874 -2.4161 8 6 3.0433 -0.5924 -2.5431 9 6 2.4922 0.2907 -3.6623 10 6 2.3238 -0.5491 -4.9272 11 6 1.9786 0.2798 -6.1709 12 6 2.9369 -0.6384 -6.9489 13 6 3.8007 0.1010 -7.9727 14 8 3.2548 1.3010 -10.2028 15 8 2.1011 -0.8125 -9.7013 16 6 3.6522 -0.8965 -5.6115 17 6 1.4089 -1.7556 -4.7255 18 6 1.9718 -2.6293 -3.5982 19 6 1.6440 -2.1164 1.2723 20 6 2.9844 -2.7880 1.6459 21 6 3.9641 -2.3036 0.5543 22 8 3.3952 -1.0676 0.0700 23 1 3.0353 -0.0379 -1.6049 24 1 4.0635 -0.8901 -2.7854 25 1 3.1853 1.1089 -3.8575 26 1 1.5254 0.6945 -3.3616 27 1 0.9378 0.1888 -6.4815 28 1 2.3155 1.3149 -6.1135 29 1 2.4536 -1.5232 -7.3632 30 1 4.0204 1.1037 -7.6063 31 1 4.7330 -0.4436 -8.1225 32 1 2.7341 1.2743 -11.0172 33 1 1.6752 -0.6654 -10.5569 34 1 4.4518 -0.1867 -5.3994 35 1 3.9573 -1.9337 -5.4722 36 1 1.3621 -2.3355 -5.6472 37 1 0.4092 -1.4141 -4.4573 38 1 2.9146 -3.0740 -3.9165 39 1 1.2599 -3.4177 -3.3540 40 1 1.3126 -1.4543 2.0722 41 1 0.8838 -2.8682 1.0604 42 1 3.3156 -2.4579 2.6306 43 1 2.8879 -3.8734 1.6206 44 1 4.9508 -2.1252 0.9819 45 1 4.0270 -3.0355 -0.2510 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 No. of singly occupied orbitals= 1 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300009850797.mol2 46 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 22:26:03 Heat of formation + Delta-G solvation = -145.802631 kcal Electronic energy + Delta-G solvation = -30688.641238 eV Core-core repulsion = 26325.443709 eV Total energy + Delta-G solvation = -4363.197530 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 313.180 amu Computer time = 1.29 seconds Orbital eigenvalues (eV) -42.36483 -41.40819 -39.47258 -38.85459 -37.26401 -35.08193 -33.18408 -32.85747 -32.64974 -32.41528 -32.19113 -30.63708 -28.80962 -27.00912 -25.78916 -24.75532 -24.03077 -22.49278 -22.10710 -21.33764 -20.13254 -19.02327 -18.21434 -17.70431 -17.61070 -16.75066 -16.67296 -16.02319 -15.92596 -15.75686 -15.55555 -15.44052 -15.34815 -15.17918 -14.91813 -14.84801 -14.67946 -14.57517 -14.08317 -14.00296 -13.49347 -13.30201 -13.08903 -12.88812 -12.71303 -12.56218 -12.40205 -12.35346 -12.22323 -11.90516 -11.51715 -11.49964 -11.39770 -11.17164 -10.93343 -10.83933 -10.57550 -10.45860 -10.35404 -9.91673 -9.76927 -9.53681 -6.32587 -1.85293 1.36786 1.95113 2.66898 2.83495 2.92264 3.07009 3.16117 3.38395 3.44446 3.54817 3.59299 3.70993 3.81525 3.82377 3.92933 4.05374 4.10857 4.22995 4.24020 4.32814 4.38139 4.41505 4.53166 4.57612 4.58173 4.63479 4.69559 4.74102 4.78118 4.82321 4.89361 4.94395 4.95922 5.02048 5.05075 5.06615 5.14518 5.29961 5.34882 5.64107 5.73220 6.23746 6.62125 6.79832 7.02174 7.75670 8.15437 Molecular weight = 313.18amu Principal moments of inertia in cm(-1) A = 0.023882 B = 0.003749 C = 0.003671 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1172.141975 B = 7466.154122 C = 7625.116803 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.723 6.723 2 C 0.504 3.496 3 O -0.692 6.692 4 C 0.027 3.973 5 C 0.520 3.480 6 O -0.574 6.574 7 N -0.598 5.598 8 C 0.095 3.905 9 C -0.113 4.113 10 C -0.079 4.079 11 C -0.134 4.134 12 C -0.163 4.163 13 C 0.403 3.597 14 O -0.794 6.794 15 O -0.758 6.758 16 C -0.067 4.067 17 C -0.110 4.110 18 C 0.106 3.894 19 C -0.128 4.128 20 C -0.140 4.140 21 C 0.028 3.972 22 O -0.345 6.345 23 H 0.080 0.920 24 H 0.108 0.892 25 H 0.111 0.889 26 H 0.018 0.982 27 H 0.057 0.943 28 H 0.113 0.887 29 H 0.133 0.867 30 H 0.175 0.825 31 H 0.195 0.805 32 H 0.323 0.677 33 H 0.324 0.676 34 H 0.141 0.859 35 H 0.121 0.879 36 H 0.106 0.894 37 H 0.033 0.967 38 H 0.113 0.887 39 H 0.068 0.932 40 H 0.055 0.945 41 H 0.077 0.923 42 H 0.094 0.906 43 H 0.098 0.902 44 H 0.128 0.872 45 H 0.063 0.937 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 16.144 -7.804 -8.596 19.886 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 O -0.641 6.641 2 C 0.340 3.660 3 O -0.607 6.607 4 C -0.018 4.018 5 C 0.307 3.693 6 O -0.455 6.455 7 N -0.330 5.330 8 C -0.027 4.027 9 C -0.151 4.151 10 C -0.080 4.080 11 C -0.171 4.171 12 C -0.181 4.181 13 C 0.365 3.635 14 O -0.626 6.626 15 O -0.590 6.590 16 C -0.103 4.103 17 C -0.148 4.148 18 C -0.015 4.015 19 C -0.166 4.166 20 C -0.178 4.178 21 C -0.048 4.048 22 O -0.264 6.264 23 H 0.099 0.901 24 H 0.126 0.874 25 H 0.129 0.871 26 H 0.037 0.963 27 H 0.076 0.924 28 H 0.131 0.869 29 H 0.151 0.849 30 H 0.193 0.807 31 H 0.212 0.788 32 H 0.156 0.844 33 H 0.158 0.842 34 H 0.159 0.841 35 H 0.139 0.861 36 H 0.124 0.876 37 H 0.052 0.948 38 H 0.131 0.869 39 H 0.086 0.914 40 H 0.074 0.926 41 H 0.096 0.904 42 H 0.113 0.887 43 H 0.116 0.884 44 H 0.145 0.855 45 H 0.081 0.919 Dipole moment (debyes) X Y Z Total from point charges 16.453 -7.818 -7.244 19.604 hybrid contribution -2.209 0.123 -1.136 2.486 sum 14.245 -7.694 -8.380 18.230 Atomic orbital electron populations 1.90685 1.19318 1.90485 1.63630 1.18123 0.85464 0.86564 0.75814 1.90604 1.73828 1.34725 1.61540 1.23551 0.84775 0.98970 0.94506 1.20748 0.79566 0.82990 0.85956 1.90530 1.36128 1.32461 1.86348 1.48076 1.49119 1.27419 1.08377 1.22075 0.94279 0.85142 1.01158 1.21758 1.00893 0.98356 0.94106 1.21410 0.97501 0.95585 0.93465 1.23346 1.00570 0.99518 0.93692 1.24007 1.00426 1.02283 0.91338 1.33005 0.82820 1.07379 0.40291 1.93379 1.67129 1.61116 1.40951 1.93400 1.70406 1.57376 1.37818 1.23329 0.96325 1.06901 0.83760 1.21699 0.97732 0.96291 0.99034 1.21839 1.02798 0.93051 0.83797 1.22627 1.00593 0.98702 0.94707 1.22947 0.92281 1.01713 1.00815 1.23793 0.98852 0.86268 0.95860 1.89257 1.15985 1.34574 1.86593 0.90141 0.87399 0.87085 0.96295 0.92362 0.86908 0.84903 0.80699 0.78774 0.84382 0.84227 0.84125 0.86103 0.87563 0.94817 0.86947 0.91356 0.92634 0.90417 0.88703 0.88396 0.85455 0.91908 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 O -0.72 -52.88 17.83 19.07 0.34 -52.54 16 2 C 0.50 32.68 5.95 71.24 0.42 33.10 16 3 O -0.69 -47.24 16.40 24.97 0.41 -46.83 16 4 C 0.03 1.37 0.60 -11.78 -0.01 1.37 16 5 C 0.52 24.29 5.97 87.66 0.52 24.81 16 6 O -0.57 -29.18 14.94 -3.04 -0.05 -29.23 16 7 N -0.60 -21.41 2.95 -819.55 -2.42 -23.82 16 8 C 0.10 3.00 5.34 86.25 0.46 3.46 16 9 C -0.11 -2.98 5.23 30.46 0.16 -2.82 16 10 C -0.08 -1.36 0.76 -52.07 -0.04 -1.40 16 11 C -0.13 -1.99 6.78 31.01 0.21 -1.78 16 12 C -0.16 -1.27 3.39 -10.22 -0.03 -1.30 16 13 C 0.40 2.06 9.38 71.98 0.68 2.74 16 14 O -0.79 -27.10 17.78 -127.47 -2.27 -29.36 16 15 O -0.76 -24.57 16.65 -127.47 -2.12 -26.69 16 16 C -0.07 -0.28 6.42 31.02 0.20 -0.08 16 17 C -0.11 -2.48 5.20 30.62 0.16 -2.32 16 18 C 0.11 2.77 6.30 86.41 0.54 3.32 16 19 C -0.13 -5.75 6.04 31.61 0.19 -5.56 16 20 C -0.14 -4.35 7.09 31.61 0.22 -4.12 16 21 C 0.03 0.85 7.28 72.48 0.53 1.38 16 22 O -0.35 -14.69 8.13 -130.76 -1.06 -15.75 16 23 H 0.08 3.49 3.52 -2.39 -0.01 3.48 16 24 H 0.11 2.31 8.05 -2.39 -0.02 2.29 16 25 H 0.11 2.12 8.12 -2.39 -0.02 2.10 16 26 H 0.02 0.70 8.14 -2.39 -0.02 0.68 16 27 H 0.06 1.22 8.09 -2.39 -0.02 1.20 16 28 H 0.11 1.29 7.85 -2.38 -0.02 1.27 16 29 H 0.13 1.64 6.95 -2.39 -0.02 1.62 16 30 H 0.18 -0.27 7.85 -2.39 -0.02 -0.29 16 31 H 0.19 -1.15 8.14 -2.39 -0.02 -1.17 16 32 H 0.32 10.41 8.90 -74.06 -0.66 9.75 16 33 H 0.32 10.08 8.90 -74.06 -0.66 9.42 16 34 H 0.14 -0.41 8.03 -2.39 -0.02 -0.43 16 35 H 0.12 0.13 7.33 -2.38 -0.02 0.11 16 36 H 0.11 1.77 7.30 -2.39 -0.02 1.75 16 37 H 0.03 1.05 8.14 -2.39 -0.02 1.03 16 38 H 0.11 1.85 7.42 -2.39 -0.02 1.83 16 39 H 0.07 2.13 6.97 -2.39 -0.02 2.12 16 40 H 0.05 2.65 7.87 -2.39 -0.02 2.63 16 41 H 0.08 3.63 6.81 -2.39 -0.02 3.62 16 42 H 0.09 2.53 8.14 -2.39 -0.02 2.51 16 43 H 0.10 2.53 8.14 -2.39 -0.02 2.51 16 44 H 0.13 2.84 8.14 -2.39 -0.02 2.82 16 45 H 0.06 1.71 7.93 -2.39 -0.02 1.69 16 Total: -1.00 -116.22 353.16 -4.65 -120.87 By element: Atomic # 1 Polarization: 54.26 SS G_CDS: -1.70 Total: 52.56 kcal Atomic # 6 Polarization: 46.59 SS G_CDS: 4.22 Total: 50.80 kcal Atomic # 7 Polarization: -21.41 SS G_CDS: -2.42 Total: -23.82 kcal Atomic # 8 Polarization: -195.66 SS G_CDS: -4.75 Total: -200.41 kcal Total: -116.22 -4.65 -120.87 kcal The number of atoms in the molecule is 45 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300009850797.mol2 46 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute -24.933 kcal (2) G-P(sol) polarization free energy of solvation -116.222 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -141.156 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.647 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -120.869 kcal (6) G-S(sol) free energy of system = (1) + (5) -145.803 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.29 seconds